GENERAL INFO

Title: Spiromesifen_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347154
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 9.1856 2.8118 9.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1197 -179.8539 -161.6828 16.4710 1.7317 1.9156

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374964 Eh
Zero-point correction 0.482971 Eh
Thermal correction to Energy 0.510981 Eh
Thermal correction to Enthalpy 0.511926 Eh
Thermal correction to Gibbs Free Energy 0.422921 Eh
Sum of electronic and zero-point Energies -1195.380779 Eh
Sum of electronic and thermal Energies -1195.352768 Eh
Sum of electronic and thermal Enthalpies -1195.351824 Eh
Sum of electronic and thermal Free Energies -1195.440829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 9.1856 2.8118 9.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1197 -179.8539 -161.6828 16.4710 1.7317 1.9156

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374964 Eh

Energy Value Units
HF -1195.8637496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 9.1856 2.8118 9.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1197 -179.8539 -161.6828 16.4710 1.7317 1.9156

JOB |

Energies

Energy Value Units
SCF Done: -1195.86374964 Eh

Energy Value Units
HF -1195.8637496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 9.1856 2.8118 9.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1197 -179.8539 -161.6828 16.4710 1.7317 1.9156

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1195.94246567 Eh

Energy Value Units
HF -1195.9424657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 9.1193 2.8590 9.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9815 -179.3463 -161.5849 16.1450 1.7808 1.9529

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